REMARK Name = BDB014617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.517 0.805 -3.797 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.022 1.115 -3.666 0.00 0.00 +0.251 C ATOM 3 N LIG 1 0.292 1.994 -2.657 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.450 2.243 -1.995 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.823 0.612 -4.404 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 1.661 2.310 -2.271 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 2.423 1.081 -1.722 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 3.005 0.366 -2.824 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.303 0.268 -3.503 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 3.546 1.515 -0.748 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 3.979 0.466 0.206 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 4.913 1.054 1.190 0.00 0.00 +0.120 C ATOM 13 C LIG 1 5.524 0.046 2.139 0.00 0.00 -0.030 A ATOM 14 C LIG 1 5.583 -1.315 1.802 0.00 0.00 -0.042 A ATOM 15 C LIG 1 6.186 -2.226 2.679 0.00 0.00 +0.004 A ATOM 16 C LIG 1 6.750 -1.784 3.875 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.708 -0.432 4.206 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.936 -1.801 0.531 0.00 0.00 +0.051 C ATOM 19 C LIG 1 6.102 0.480 3.342 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.632 -0.671 -0.465 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -2.195 0.474 -2.586 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 -1.485 -0.436 -0.489 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -1.659 -0.563 -1.873 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -1.343 -1.779 -2.491 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -0.809 -2.834 -1.748 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -0.595 -2.689 -0.381 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -0.929 -1.493 0.250 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 -1.816 1.095 0.366 0.00 0.00 +0.064 S ATOM 29 O LIG 1 -1.535 2.192 -0.541 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -1.127 1.030 1.639 0.00 0.00 -0.153 OA BRANCH 28 37 ATOM 31 C LIG 1 -5.898 -1.020 2.838 0.00 0.00 +0.025 C ATOM 32 C LIG 1 -5.483 -0.003 1.772 0.00 0.00 +0.069 C ATOM 33 N LIG 1 -6.131 -0.348 0.477 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 -7.479 0.221 0.396 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -5.311 0.083 -0.678 0.00 0.00 +0.101 C ATOM 36 C LIG 1 -4.433 1.315 -0.406 0.00 0.00 +0.125 C ATOM 37 N LIG 1 -3.474 1.060 0.699 0.00 0.00 -0.174 NA ATOM 38 C LIG 1 -3.934 0.037 1.682 0.00 0.00 +0.128 C ENDBRANCH 28 37 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 10